1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate

C26H45NO6 — CID 129189349

IUPAC1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCCCOC(=O)N1CCC(OC(=O)C(C)(C)CC(C)(CC)C(=O)OC2CCCCC2)CC1
InChIInChI=1S/C26H45NO6/c1-6-8-18-31-24(30)27-16-14-21(15-17-27)32-22(28)25(3,4)19-26(5,7-2)23(29)33-20-12-10-9-11-13-20/h20-21H,6-19H2,1-5H3
InChIKeyMRDWKYDHUTUNRZ-UHFFFAOYSA-N
MW467.65 g/mol
LogP5.64
Rot. Bonds10

About 1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate

1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 129189349) has the molecular formula C26H45NO6 and a molecular weight of 467.65 g/mol. Its IUPAC name is 1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID129189349
Molecular FormulaC26H45NO6
Molecular Weight467.65 g/mol
Exact Mass467.32
IUPAC Name1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCCCOC(=O)N1CCC(OC(=O)C(C)(C)CC(C)(CC)C(=O)OC2CCCCC2)CC1
InChIInChI=1S/C26H45NO6/c1-6-8-18-31-24(30)27-16-14-21(15-17-27)32-22(28)25(3,4)19-26(5,7-2)23(29)33-20-12-10-9-11-13-20/h20-21H,6-19H2,1-5H3
InChIKeyMRDWKYDHUTUNRZ-UHFFFAOYSA-N
XLogP5.64
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54002793
butyl aziridine-1-carboxylate
CID 12641
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
butyl 4-(2,2-dimethylpropanoylamino)piperidine-1-carboxylate
CID 108563148
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894
butyl 4-[(1-hydroxycyclopropyl)methyl]piperidine-1-carboxylate
CID 70848394

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate (CID 129189349) is 1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate is CCCCOC(=O)N1CCC(OC(=O)C(C)(C)CC(C)(CC)C(=O)OC2CCCCC2)CC1.
What is the InChIKey of 1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is MRDWKYDHUTUNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO6/c1-6-8-18-31-24(30)27-16-14-21(15-17-27)32-22(28)25(3,4)19-26(5,7-2)23(29)33-20-12-10-9-11-13-20/h20-21H,6-19H2,1-5H3.
What are the key properties of 1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 467.65 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 129189349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).